Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory

TL;DR

The paper introduces the fhi98PP package for generating norm-conserving pseudopotentials suitable for density-functional theory calculations across many elements, including assessments of their transferability and various exchange-correlation parameterizations.

Contribution

It provides a comprehensive tool for creating and testing pseudopotentials for a wide range of elements in DFT calculations, enhancing accuracy and transferability evaluation.

Findings

Successful generation of pseudopotentials for many elements.

Assessment of pseudopotential transferability using simple tests.

Implementation of various exchange-correlation parameterizations.

Abstract

The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal elements. The package also facilitates a first assessment of the pseudopotentials' transferability, either in semilocal or fully separable form, by means of simple tests carried out for the free atom. Various parameterizations of the local-density approximation and the generalized gradient approximation for exchange and correlation are implemented.